Mrv1572004261621232D 122125 0 0 1 0 999 V2000 0.7145 25.1625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7171 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0201 19.3907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 24.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 23.9250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5737 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 23.5125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8592 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 22.6875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1447 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 22.2750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 21.4500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7158 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 21.0375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0013 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 20.2125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 19.8000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2868 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 18.9750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 18.5625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8579 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 17.7375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 17.3250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 16.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7145 15.2625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1413 16.8627 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4558 17.8402 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 11.1375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 16.0875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 12.7875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 14.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 12.3750 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5504 18.7587 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 12.3750 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7145 13.6125 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7145 12.7875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6110 17.4947 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1736 17.0650 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0000 14.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7986 17.3515 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.5737 11.5500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7039 16.4330 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 11.1375 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2868 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5724 13.6125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4302 15.2625 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2868 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1447 14.0250 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5164 16.5762 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 14.8500 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8592 12.7875 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8579 14.0250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7158 14.8500 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6716 15.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 16.0875 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2683 17.9835 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 14.0250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 18.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 16.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0026 11.5500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3629 18.9020 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8932 18.2700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3612 16.9217 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.1375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 15.6577 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 10.3125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 12.7875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 16.0875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9538 15.1690 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2019 16.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 12.3750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 14.8500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7158 14.0250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 13.6125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0467 15.9442 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 15.2625 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1434 21.0375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 21.4500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 13.6125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 11.5500 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2881 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4289 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0807 18.1267 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9861 17.2082 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3289 16.7195 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 10.7250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8915 16.2897 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 11.9625 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2868 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4302 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8592 14.4375 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9331 15.9929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1447 15.6750 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5737 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8579 13.2000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9979 15.6252 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5 1 1 0 0 0 0 6 2 1 0 0 0 0 7 5 1 0 0 0 0 8 6 1 0 0 0 0 9 7 1 0 0 0 0 10 8 1 0 0 0 0 11 9 1 0 0 0 0 12 10 1 0 0 0 0 13 11 1 0 0 0 0 14 12 1 0 0 0 0 15 13 1 0 0 0 0 16 14 1 0 0 0 0 17 15 2 0 0 0 0 18 16 1 0 0 0 0 19 17 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 22 20 1 0 0 0 0 23 21 1 0 0 0 0 24 22 1 0 0 0 0 25 23 1 0 0 0 0 26 24 1 0 0 0 0 27 25 1 0 0 0 0 28 26 1 0 0 0 0 29 27 1 0 0 0 0 30 28 1 0 0 0 0 31 29 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 34 32 1 0 0 0 0 42 3 1 0 0 0 0 42 35 1 0 0 0 0 43 4 1 4 0 0 0 44 35 1 6 0 0 0 45 41 1 0 0 0 0 46 33 1 0 0 0 0 46 45 1 0 0 0 0 47 36 1 0 0 0 0 48 37 1 0 0 0 0 49 38 1 1 0 0 0 50 39 1 6 0 0 0 51 40 1 1 0 0 0 52 34 1 0 0 0 0 53 47 1 0 0 0 0 54 44 1 0 0 0 0 55 48 1 0 0 0 0 56 49 1 0 0 0 0 56 54 1 0 0 0 0 58 57 1 0 0 0 0 60 50 1 0 0 0 0 60 57 1 0 0 0 0 61 51 1 0 0 0 0 62 53 1 0 0 0 0 62 55 1 0 0 0 0 63 59 1 0 0 0 0 63 61 1 0 0 0 0 64 44 1 0 0 0 0 65 58 1 0 0 0 0 66 59 1 0 0 0 0 68 36 1 0 0 0 0 68 67 1 6 0 0 0 69 43 2 0 0 0 0 53 69 1 1 0 0 0 45 70 1 6 0 0 0 70 52 2 0 0 0 0 71 37 1 0 0 0 0 72 38 1 0 0 0 0 73 39 1 0 0 0 0 74 40 1 0 0 0 0 75 42 2 0 0 0 0 76 43 1 0 0 0 0 46 77 1 1 0 0 0 47 78 1 1 0 0 0 48 79 1 1 0 0 0 52 80 1 4 0 0 0 54 81 1 1 0 0 0 55 82 1 6 0 0 0 56 83 1 6 0 0 0 57 84 1 6 0 0 0 58 85 1 1 0 0 0 59 86 1 1 0 0 0 87 67 2 0 0 0 0 88 67 1 0 0 0 0 89 41 1 0 0 0 0 65 89 1 6 0 0 0 90 49 1 0 0 0 0 90 64 1 0 0 0 0 91 50 1 0 0 0 0 91 65 1 0 0 0 0 92 51 1 0 0 0 0 92 66 1 0 0 0 0 60 93 1 6 0 0 0 66 93 1 1 0 0 0 61 94 1 1 0 0 0 64 94 1 1 0 0 0 95 62 1 0 0 0 0 95 68 1 0 0 0 0 63 96 1 1 0 0 0 68 96 1 1 0 0 0 97 15 1 0 0 0 0 98 17 1 0 0 0 0 99 31 1 0 0 0 0 100 33 1 0 0 0 0 44101 1 1 0 0 0 45102 1 6 0 0 0 46103 1 1 0 0 0 47104 1 6 0 0 0 48105 1 1 0 0 0 49106 1 6 0 0 0 50107 1 1 0 0 0 51108 1 6 0 0 0 53109 1 1 0 0 0 54110 1 6 0 0 0 55111 1 1 0 0 0 56112 1 6 0 0 0 57113 1 1 0 0 0 58114 1 6 0 0 0 59115 1 1 0 0 0 60116 1 6 0 0 0 61117 1 6 0 0 0 118 62 1 0 0 0 0 63119 1 6 0 0 0 64120 1 6 0 0 0 65121 1 1 0 0 0 66122 1 6 0 0 0 M END > CHEM040577 > chemdb > [H]\C(CCCCCC)=C(\[H])CCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])CC(C)=O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C(\[H])=C(/[H])CCCCCCCCCCCCC > InChI=1S/C68H120N2O26/c1-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-52(80)70-45(46(77)33-31-29-27-25-23-21-18-16-14-12-10-8-6-2)41-89-65-58(85)57(84)60(50(39-73)91-65)93-66-59(86)63(61(51(40-74)92-66)94-64-44(35-42(3)75)54(81)56(83)49(38-72)90-64)96-68(67(87)88)36-47(78)53(69-43(4)76)62(95-68)55(82)48(79)37-71/h15,17,31,33,44-51,53-66,71-74,77-79,81-86H,5-14,16,18-30,32,34-41H2,1-4H3,(H,69,76)(H,70,80)(H,87,88)/b17-15+,33-31+/t44-,45+,46-,47+,48-,49-,50-,51-,53-,54-,55-,56+,57-,58-,59-,60-,61+,62?,63-,64+,65-,66+,68+/m1/s1 > IFFZTEQUGLSSTQ-GJTDACQTSA-N > C68H120N2O26 > 1381.696 > 1380.812931992 > 28 > 216 > 153.2214881928477 > 0 > 16 > 0 > 0 > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 3.38 > 5.44593150707618 > -4.68 > 1 > 4 > -1 > 5.349237509770263 > 3.0505968931575613 > 2.490716057556265 > 456.38000000000017 > 347.5788999999997 > 49 > 0 > 2.87e-02 g/l > (2S,4S,5R)-2-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(2-oxopropyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(11E)-1-hydroxyoctadec-11-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid > 0 > Ganglioside GM2 (d18:1/18:1(11Z)) $$$$